N-[(4-chlorophenyl)methyl]-2-[2-(3-hydroxyprop-1-ynyl)-8-oxopyrimido[1,2-b][1,2,4]triazin-7-yl]acetamide

C18H14ClN5O3 — CID 139979748

IUPACN-[(4-chlorophenyl)methyl]-2-[2-(3-hydroxyprop-1-ynyl)-8-oxopyrimido[1,2-b][1,2,4]triazin-7-yl]acetamide
SMILESO=C(Cc1cnc2ncc(C#CCO)nn2c1=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C18H14ClN5O3/c19-14-5-3-12(4-6-14)9-20-16(26)8-13-10-21-18-22-11-15(2-1-7-25)23-24(18)17(13)27/h3-6,10-11,25H,7-9H2,(H,20,26)
InChIKeyUOJOWWQJTCGYMZ-UHFFFAOYSA-N
MW383.80 g/mol
LogP0.34
Rot. Bonds4

About N-[(4-chlorophenyl)methyl]-2-[2-(3-hydroxyprop-1-ynyl)-8-oxopyrimido[1,2-b][1,2,4]triazin-7-yl]acetamide

N-[(4-chlorophenyl)methyl]-2-[2-(3-hydroxyprop-1-ynyl)-8-oxopyrimido[1,2-b][1,2,4]triazin-7-yl]acetamide (PubChem CID 139979748) has the molecular formula C18H14ClN5O3 and a molecular weight of 383.80 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[2-(3-hydroxyprop-1-ynyl)-8-oxopyrimido[1,2-b][1,2,4]triazin-7-yl]acetamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-[2-(3-hydroxyprop-1-ynyl)-8-oxopyrimido[1,2-b][1,2,4]triazin-7-yl]acetamide
PubChem CID139979748
Molecular FormulaC18H14ClN5O3
Molecular Weight383.80 g/mol
Exact Mass383.08
IUPAC NameN-[(4-chlorophenyl)methyl]-2-[2-(3-hydroxyprop-1-ynyl)-8-oxopyrimido[1,2-b][1,2,4]triazin-7-yl]acetamide
SMILESO=C(Cc1cnc2ncc(C#CCO)nn2c1=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C18H14ClN5O3/c19-14-5-3-12(4-6-14)9-20-16(26)8-13-10-21-18-22-11-15(2-1-7-25)23-24(18)17(13)27/h3-6,10-11,25H,7-9H2,(H,20,26)
InChIKeyUOJOWWQJTCGYMZ-UHFFFAOYSA-N
XLogP0.34
TPSA109.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.80
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[2-(3-hydroxyprop-1-ynyl)-8-oxopyrimido[1,2-b][1,2,4]triazin-7-yl]acetamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[2-(3-hydroxyprop-1-ynyl)-8-oxopyrimido[1,2-b][1,2,4]triazin-7-yl]acetamide (CID 139979748) is N-[(4-chlorophenyl)methyl]-2-[2-(3-hydroxyprop-1-ynyl)-8-oxopyrimido[1,2-b][1,2,4]triazin-7-yl]acetamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[2-(3-hydroxyprop-1-ynyl)-8-oxopyrimido[1,2-b][1,2,4]triazin-7-yl]acetamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[2-(3-hydroxyprop-1-ynyl)-8-oxopyrimido[1,2-b][1,2,4]triazin-7-yl]acetamide is O=C(Cc1cnc2ncc(C#CCO)nn2c1=O)NCc1ccc(Cl)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[2-(3-hydroxyprop-1-ynyl)-8-oxopyrimido[1,2-b][1,2,4]triazin-7-yl]acetamide?
The InChIKey is UOJOWWQJTCGYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN5O3/c19-14-5-3-12(4-6-14)9-20-16(26)8-13-10-21-18-22-11-15(2-1-7-25)23-24(18)17(13)27/h3-6,10-11,25H,7-9H2,(H,20,26).
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[2-(3-hydroxyprop-1-ynyl)-8-oxopyrimido[1,2-b][1,2,4]triazin-7-yl]acetamide?
N-[(4-chlorophenyl)methyl]-2-[2-(3-hydroxyprop-1-ynyl)-8-oxopyrimido[1,2-b][1,2,4]triazin-7-yl]acetamide has a molecular weight of 383.80 g/mol, XLogP of 0.34, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-[2-(3-hydroxyprop-1-ynyl)-8-oxopyrimido[1,2-b][1,2,4]triazin-7-yl]acetamide is sourced from PubChem (CID 139979748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).